CID 174095995

C48H23B7N2O — CID 174095995

IUPAC—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3c(-c5ccccc5)cccc3n4-c3ccccc3)c([B])c([B])c1n2-c1cccc2c1oc1ccccc12
InChIInChI=1S/C48H23B7N2O/c49-39-35(25-21-22-31-30(23-25)36-27(24-11-3-1-4-12-24)16-9-18-32(36)56(31)26-13-5-2-6-14-26)40(50)44(54)46-37(39)38-41(51)42(52)43(53)45(55)47(38)57(46)33-19-10-17-29-28-15-7-8-20-34(28)58-48(29)33/h1-23H
InChIKeyYZRCXUPFHHQTQU-UHFFFAOYSA-N
MW719.41 g/mol
LogP4.67
Rot. Bonds4

About CID 174095995

CID 174095995 (PubChem CID 174095995) has the molecular formula C48H23B7N2O and a molecular weight of 719.41 g/mol.

Molecular Properties

Compound NameCID 174095995
PubChem CID174095995
Molecular FormulaC48H23B7N2O
Molecular Weight719.41 g/mol
Exact Mass720.25
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3c(-c5ccccc5)cccc3n4-c3ccccc3)c([B])c([B])c1n2-c1cccc2c1oc1ccccc12
InChIInChI=1S/C48H23B7N2O/c49-39-35(25-21-22-31-30(23-25)36-27(24-11-3-1-4-12-24)16-9-18-32(36)56(31)26-13-5-2-6-14-26)40(50)44(54)46-37(39)38-41(51)42(52)43(53)45(55)47(38)57(46)33-19-10-17-29-28-15-7-8-20-34(28)58-48(29)33/h1-23H
InChIKeyYZRCXUPFHHQTQU-UHFFFAOYSA-N
XLogP4.67
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.41
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 174096011
CID 174096011
CID 174096001
CID 174096001
CID 174096468
CID 174096468
CID 174096227
CID 174096227
CID 174096689
CID 174096689
CID 174096068
CID 174096068
CID 174096536
CID 174096536
CID 174096171
CID 174096171
CID 174095785
CID 174095785
CID 174096142
CID 174096142
2-dibenzofuran-4-yl-5,6-diphenyl-9-[4-(9-phenylcarbazol-4-yl)phenyl]indolo[2,3-b]indole
CID 144596182
CID 174096130
CID 174096130

Frequently Asked Questions

What is the IUPAC name of CID 174095995?
The IUPAC name of CID 174095995 (CID 174095995) is not available.
What is the SMILES notation for CID 174095995?
The canonical SMILES for CID 174095995 is [B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3c(-c5ccccc5)cccc3n4-c3ccccc3)c([B])c([B])c1n2-c1cccc2c1oc1ccccc12.
What is the InChIKey of CID 174095995?
The InChIKey is YZRCXUPFHHQTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H23B7N2O/c49-39-35(25-21-22-31-30(23-25)36-27(24-11-3-1-4-12-24)16-9-18-32(36)56(31)26-13-5-2-6-14-26)40(50)44(54)46-37(39)38-41(51)42(52)43(53)45(55)47(38)57(46)33-19-10-17-29-28-15-7-8-20-34(28)58-48(29)33/h1-23H.
What are the key properties of CID 174095995?
CID 174095995 has a molecular weight of 719.41 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174095995 is sourced from PubChem (CID 174095995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).